2-(2-benzoyl-4-chlorophenoxy)-N-phenylacetamide

• ChemBase ID: 5459
• Molecular Formular: C21H16ClNO3
• Molecular Mass: 365.80964
• Monoisotopic Mass: 365.08187106
• SMILES: O(c1ccc(Cl)cc1C(=O)c1ccccc1)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)COc1ccc(cc1C(=O)c1ccccc1)Cl
• InChI: InChI=1S/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)
• InChIKey: DTGVSZSMDOMAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzoyl-4-chlorophenoxy)-N-phenylacetamide
• IUPAC Traditional name: 2-(2-benzoyl-4-chlorophenoxy)-N-phenylacetamide
• Synonyms: 2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamide

Database IDs

• PubChem SID: 99444297; 160968887
• PubChem CID: 465669

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.578393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7912574
• LogD (pH = 7.4): 4.7912545
• Log P: 4.7912574
• Molar Refractivity: 102.2634 cm^3
• Polarizability: 38.985416 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.41
• LOG S: -5.89
• Solubility (Water): 4.75e-04 g/l

DETAILS

DrugBank - DB07826

Drug information: experimental